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Chen, X.P. (author), Jiang, J.K. (author), Liang, Q.H. (author), Yang, N. (author), Ye, H.Y. (author), Cai, M. (author), Shen, L. (author), Yang, D.G. (author), Ren, T.L. (author)
We present a first-principles density functional theory study focused on how the chemical and electronic properties of polyaniline are adjusted by introducing suitable substituents on a polymer backbone. Analyses of the obtained energy barriers, reaction energies and minimum energy paths indicate that the chemical reactivity of the polyaniline...
journal article 2015